1-bromo-N-(2-methylbut-3-yn-2-yl)methanesulfonamide

C6H10BrNO2S — CID 83086685

IUPAC1-bromo-N-(2-methylbut-3-yn-2-yl)methanesulfonamide
SMILESC#CC(C)(C)NS(=O)(=O)CBr
InChIInChI=1S/C6H10BrNO2S/c1-4-6(2,3)8-11(9,10)5-7/h1,8H,5H2,2-3H3
InChIKeyAYAZGKPQPANGDQ-UHFFFAOYSA-N
MW240.12 g/mol
LogP0.67
Rot. Bonds3

About 1-bromo-N-(2-methylbut-3-yn-2-yl)methanesulfonamide

1-bromo-N-(2-methylbut-3-yn-2-yl)methanesulfonamide (PubChem CID 83086685) has the molecular formula C6H10BrNO2S and a molecular weight of 240.12 g/mol. Its IUPAC name is 1-bromo-N-(2-methylbut-3-yn-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(2-methylbut-3-yn-2-yl)methanesulfonamide
PubChem CID83086685
Molecular FormulaC6H10BrNO2S
Molecular Weight240.12 g/mol
Exact Mass238.96
IUPAC Name1-bromo-N-(2-methylbut-3-yn-2-yl)methanesulfonamide
SMILESC#CC(C)(C)NS(=O)(=O)CBr
InChIInChI=1S/C6H10BrNO2S/c1-4-6(2,3)8-11(9,10)5-7/h1,8H,5H2,2-3H3
InChIKeyAYAZGKPQPANGDQ-UHFFFAOYSA-N
XLogP0.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.12
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-bromo-N-(2-methylbut-3-yn-2-yl)methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-(2-methylbut-3-yn-2-yl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(2-methylbut-3-yn-2-yl)methanesulfonamide (CID 83086685) is 1-bromo-N-(2-methylbut-3-yn-2-yl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(2-methylbut-3-yn-2-yl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(2-methylbut-3-yn-2-yl)methanesulfonamide is C#CC(C)(C)NS(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-(2-methylbut-3-yn-2-yl)methanesulfonamide?
The InChIKey is AYAZGKPQPANGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrNO2S/c1-4-6(2,3)8-11(9,10)5-7/h1,8H,5H2,2-3H3.
What are the key properties of 1-bromo-N-(2-methylbut-3-yn-2-yl)methanesulfonamide?
1-bromo-N-(2-methylbut-3-yn-2-yl)methanesulfonamide has a molecular weight of 240.12 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(2-methylbut-3-yn-2-yl)methanesulfonamide is sourced from PubChem (CID 83086685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).